GENERAL INFO

Title: 000115035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 3 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -514.647690649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 -0.3015 0.0568 0.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6524 -39.5310 -26.0467 -0.1007 0.0608 -0.5969

JOB |

Energies

Energy Value Units
SCF Done: -514.647691993 Eh
Zero-point correction 0.008152 Eh
Thermal correction to Energy 0.012485 Eh
Thermal correction to Enthalpy 0.013429 Eh
Thermal correction to Gibbs Free Energy -0.019022 Eh
Sum of electronic and zero-point Energies -514.639540 Eh
Sum of electronic and thermal Energies -514.635207 Eh
Sum of electronic and thermal Enthalpies -514.634263 Eh
Sum of electronic and thermal Free Energies -514.666714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2982 -0.0784 0.0725 0.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5918 -27.6544 -26.0180 -0.0087 -0.0270 -0.0008

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